elements listlengths 1 8 | nsites int32 1 392 | chemical_formula_anonymous stringlengths 1 18 | chemical_formula_reduced stringlengths 1 22 | chemical_formula_descriptive stringlengths 1 30 | nelements int8 1 8 | dimension_types listlengths 3 3 | nperiodic_dimensions int8 3 3 | lattice_vectors listlengths 3 3 | immutable_id stringlengths 4 12 | cartesian_site_positions listlengths 1 392 | species stringlengths 138 1.12k | species_at_sites listlengths 1 392 | last_modified stringdate 2011-05-12 00:00:00 2025-04-16 00:00:00 | elements_ratios listlengths 1 8 | stress_tensor listlengths 3 3 | energy float64 -2,749.01 2.15 | energy_corrected float64 -2,897.4 2.15 ⌀ | forces listlengths 1 392 | functional stringclasses 1 value | cross_compatibility bool 1 class | space_group_it_number int32 1 230 | id stringlengths 12 20 | relaxation_step int32 0 731 | relaxation_number int32 0 2 |
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"Ca",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
-0.01649839,
0.41634113,
-0.24135709
],
[
0.41634113,
-0.00027863,
0.16297819
],
[
-0.2413571,
0.1629782,
-1.24197468
]
] | -61.425081 | -62.713081 | [
[
0.00014149,
-0.0263741,
0.00333789
],
[
-0.00014149,
0.0263741,
-0.00333789
],
[
-0.01865696,
0.00640002,
0.01212717
],
[
0.01865696,
-0.00640002,
-0.01212717
],
[
-0.02268931,
-0.01837069,
0.0151977
],
[
0.02268931,
0.0183706... | pbe | true | 2 | agm005266257-pbe-265 | 265 | 2 |
[
"Ca",
"Cl",
"O"
] | 14 | A4B2C | CaCl2O4 | Ca2 Cl4 O8 | 3 | [
1,
1,
1
] | 3 | [
[
5.38854824,
-0.06941133,
0.12900801
],
[
1.33976495,
6.2682938,
0.14276927
],
[
1.26606107,
3.10516138,
7.76812715
]
] | agm005266257 | [
[
2.0273494716933893,
5.839638996952677,
1.8473437519284148
],
[
5.9670247883066105,
3.4644048530473235,
6.192560678071585
],
[
4.460152657759219,
4.333264997614817,
0.8412054943418714
],
[
3.5342216022407813,
4.970778852385184,
7.198698935658128
],
[
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Ca",
"Ca",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
-0.92975569,
-0.10683268,
0.19345939
],
[
-0.10683262,
-0.33395939,
0.24020671
],
[
0.19345938,
0.24020669,
-1.22848375
]
] | -61.425352 | -62.713352 | [
[
0.00066051,
-0.02145387,
0.00553492
],
[
-0.00066051,
0.02145387,
-0.00553492
],
[
-0.00761926,
0.01684985,
0.00961596
],
[
0.00761926,
-0.01684985,
-0.00961596
],
[
-0.01911377,
-0.01569829,
0.01408973
],
[
0.01911377,
0.0156... | pbe | true | 2 | agm005266257-pbe-266 | 266 | 2 |
[
"Ca",
"Cl",
"O"
] | 14 | A4B2C | CaCl2O4 | Ca2 Cl4 O8 | 3 | [
1,
1,
1
] | 3 | [
[
5.39044004,
-0.07361325,
0.12902118
],
[
1.33541545,
6.28364154,
0.14819834
],
[
1.26453079,
3.119176,
7.75780682
]
] | agm005266257 | [
[
2.0237531219153118,
5.85142731718704,
1.8498878081660994
],
[
5.966633158084687,
3.477776972812959,
6.185138531833901
],
[
4.457733900337773,
4.343074742807188,
0.8448399228632498
],
[
3.5326523796622262,
4.986129547192812,
7.19018641713675
],
[
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Ca",
"Ca",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
-2.73638249,
-1.14579731,
1.05499309
],
[
-1.1457973,
-0.99065931,
0.38471207
],
[
1.05499311,
0.38471208,
-1.19659513
]
] | -61.425161 | -62.713161 | [
[
0.00141724,
-0.01222039,
0.01119167
],
[
-0.00141724,
0.01222039,
-0.01119167
],
[
0.01435847,
0.03807289,
0.00527288
],
[
-0.01435847,
-0.03807289,
-0.00527288
],
[
-0.01170678,
-0.01058752,
0.01184034
],
[
0.01170678,
0.0105... | pbe | true | 2 | agm005266257-pbe-267 | 267 | 2 |
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